USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 315 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 TYR OH : rot -174:sc= -1.16! USER MOD Set 1.2: A 48 LYS NZ :NH3+ -124:sc= 0.496 (180deg=0) USER MOD Set 2.1: A 7 ASN : amide:sc= -1.51 K(o=-2.7,f=-6.7!) USER MOD Set 2.2: A 42 ASN : amide:sc= -1.16 X(o=-2.7,f=-2.6) USER MOD Set 3.1: A 20 TYR OH : rot 180:sc= -0.716 USER MOD Set 3.2: A 29 GLN : amide:sc= -4.57! C(o=-5.3!,f=-7.9!) USER MOD Single : A 9 TYR OH : rot -10:sc= 1.86 USER MOD Single : A 21 ASN :FLIP amide:sc= -2.43 F(o=-4.3!,f=-2.4) USER MOD Single : A 22 THR OG1 : rot -133:sc= -2.61! USER MOD Single : A 24 ASN : amide:sc= -0.387 K(o=-0.39,f=-1.1) USER MOD Single : A 26 CYS SG : rot 80:sc= -0.552! USER MOD Single : A 27 LYS NZ :NH3+ 148:sc= -0.0879 (180deg=-0.557) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 30:sc= -0.0382 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 66:sc= 0.607 USER MOD Single : A 46 GLN : amide:sc= -0.516 X(o=-0.52,f=-0.16) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 6 -7.543 12.037 1.259 1.00 0.00 N ATOM 2 CA GLY A 6 -7.049 10.716 0.783 1.00 0.00 C ATOM 3 C GLY A 6 -7.831 9.598 1.465 1.00 0.00 C ATOM 4 O GLY A 6 -8.998 9.743 1.772 1.00 0.00 O ATOM 0 HA2 GLY A 6 -7.161 10.643 -0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.986 10.615 1.001 1.00 0.00 H new ATOM 8 N ASN A 7 -7.203 8.479 1.708 1.00 0.00 N ATOM 9 CA ASN A 7 -7.927 7.365 2.371 1.00 0.00 C ATOM 10 C ASN A 7 -6.950 6.342 2.928 1.00 0.00 C ATOM 11 O ASN A 7 -5.757 6.541 2.940 1.00 0.00 O ATOM 12 CB ASN A 7 -8.807 6.654 1.360 1.00 0.00 C ATOM 13 CG ASN A 7 -10.269 7.047 1.574 1.00 0.00 C ATOM 14 OD1 ASN A 7 -10.731 7.124 2.694 1.00 0.00 O ATOM 15 ND2 ASN A 7 -11.023 7.301 0.540 1.00 0.00 N ATOM 0 H ASN A 7 -6.227 8.292 1.477 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.523 7.789 3.179 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -8.496 6.914 0.348 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.693 5.575 1.461 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -11.999 7.564 0.673 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.636 7.237 -0.402 1.00 0.00 H new ATOM 22 N PHE A 8 -7.468 5.220 3.344 1.00 0.00 N ATOM 23 CA PHE A 8 -6.596 4.134 3.866 1.00 0.00 C ATOM 24 C PHE A 8 -6.484 3.080 2.772 1.00 0.00 C ATOM 25 O PHE A 8 -7.426 2.848 2.040 1.00 0.00 O ATOM 26 CB PHE A 8 -7.228 3.507 5.112 1.00 0.00 C ATOM 27 CG PHE A 8 -6.935 4.358 6.323 1.00 0.00 C ATOM 28 CD1 PHE A 8 -7.756 5.451 6.627 1.00 0.00 C ATOM 29 CD2 PHE A 8 -5.845 4.051 7.147 1.00 0.00 C ATOM 30 CE1 PHE A 8 -7.487 6.236 7.754 1.00 0.00 C ATOM 31 CE2 PHE A 8 -5.578 4.835 8.274 1.00 0.00 C ATOM 32 CZ PHE A 8 -6.398 5.927 8.578 1.00 0.00 C ATOM 0 H PHE A 8 -8.466 5.008 3.344 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.616 4.527 4.137 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.305 3.413 4.975 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.837 2.501 5.261 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.597 5.688 5.992 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.211 3.209 6.912 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -8.119 7.080 7.988 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.738 4.597 8.910 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.191 6.532 9.448 1.00 0.00 H new ATOM 42 N TYR A 9 -5.357 2.449 2.621 1.00 0.00 N ATOM 43 CA TYR A 9 -5.257 1.438 1.532 1.00 0.00 C ATOM 44 C TYR A 9 -4.562 0.168 2.002 1.00 0.00 C ATOM 45 O TYR A 9 -3.365 0.148 2.173 1.00 0.00 O ATOM 46 CB TYR A 9 -4.464 2.013 0.362 1.00 0.00 C ATOM 47 CG TYR A 9 -5.262 1.814 -0.893 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.531 0.517 -1.326 1.00 0.00 C ATOM 49 CD2 TYR A 9 -5.748 2.913 -1.613 1.00 0.00 C ATOM 50 CE1 TYR A 9 -6.285 0.313 -2.479 1.00 0.00 C ATOM 51 CE2 TYR A 9 -6.503 2.707 -2.773 1.00 0.00 C ATOM 52 CZ TYR A 9 -6.772 1.404 -3.207 1.00 0.00 C ATOM 53 OH TYR A 9 -7.519 1.198 -4.349 1.00 0.00 O ATOM 0 H TYR A 9 -4.519 2.582 3.187 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.274 1.191 1.226 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.266 3.073 0.522 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.497 1.517 0.279 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -5.155 -0.328 -0.769 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.540 3.917 -1.274 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.495 -0.692 -2.813 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.877 3.552 -3.332 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.485 0.250 -4.595 1.00 0.00 H new ATOM 63 N ALA A 10 -5.288 -0.912 2.147 1.00 0.00 N ATOM 64 CA ALA A 10 -4.625 -2.178 2.544 1.00 0.00 C ATOM 65 C ALA A 10 -3.974 -2.726 1.285 1.00 0.00 C ATOM 66 O ALA A 10 -4.549 -3.493 0.540 1.00 0.00 O ATOM 67 CB ALA A 10 -5.655 -3.172 3.081 1.00 0.00 C ATOM 0 H ALA A 10 -6.297 -0.967 2.009 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.892 -2.011 3.333 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.153 -4.096 3.368 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.154 -2.745 3.951 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.393 -3.385 2.307 1.00 0.00 H new ATOM 73 N VAL A 11 -2.789 -2.264 1.022 1.00 0.00 N ATOM 74 CA VAL A 11 -2.076 -2.659 -0.215 1.00 0.00 C ATOM 75 C VAL A 11 -0.971 -3.669 0.075 1.00 0.00 C ATOM 76 O VAL A 11 -0.396 -3.685 1.147 1.00 0.00 O ATOM 77 CB VAL A 11 -1.446 -1.401 -0.789 1.00 0.00 C ATOM 78 CG1 VAL A 11 -0.699 -1.751 -2.058 1.00 0.00 C ATOM 79 CG2 VAL A 11 -2.541 -0.379 -1.093 1.00 0.00 C ATOM 0 H VAL A 11 -2.277 -1.618 1.623 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.780 -3.121 -0.907 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.749 -0.974 -0.068 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.245 -0.851 -2.473 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.080 -2.479 -1.832 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.393 -2.175 -2.784 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.091 0.524 -1.505 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.240 -0.799 -1.817 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.074 -0.133 -0.175 1.00 0.00 H new ATOM 89 N ARG A 12 -0.646 -4.500 -0.884 1.00 0.00 N ATOM 90 CA ARG A 12 0.441 -5.483 -0.651 1.00 0.00 C ATOM 91 C ARG A 12 1.343 -5.581 -1.887 1.00 0.00 C ATOM 92 O ARG A 12 2.251 -6.388 -1.936 1.00 0.00 O ATOM 93 CB ARG A 12 -0.158 -6.857 -0.336 1.00 0.00 C ATOM 94 CG ARG A 12 -0.684 -6.871 1.101 1.00 0.00 C ATOM 95 CD ARG A 12 -2.175 -7.214 1.097 1.00 0.00 C ATOM 96 NE ARG A 12 -2.380 -8.552 1.719 1.00 0.00 N ATOM 97 CZ ARG A 12 -2.775 -9.559 0.987 1.00 0.00 C ATOM 98 NH1 ARG A 12 -3.855 -9.454 0.262 1.00 0.00 N ATOM 99 NH2 ARG A 12 -2.094 -10.671 0.985 1.00 0.00 N ATOM 0 H ARG A 12 -1.083 -4.536 -1.805 1.00 0.00 H new ATOM 0 HA ARG A 12 1.040 -5.149 0.196 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.967 -7.081 -1.032 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.597 -7.632 -0.465 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.134 -7.602 1.694 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.525 -5.898 1.567 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.734 -6.457 1.646 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.556 -7.214 0.076 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.212 -8.682 2.717 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.390 -8.586 0.267 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.164 -10.240 -0.310 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.252 -10.755 1.555 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.403 -11.457 0.413 1.00 0.00 H new ATOM 195 N GLY A 18 1.718 -2.571 2.561 1.00 0.00 N ATOM 196 CA GLY A 18 0.907 -2.613 3.810 1.00 0.00 C ATOM 197 C GLY A 18 -0.292 -1.677 3.675 1.00 0.00 C ATOM 198 O GLY A 18 -0.772 -1.421 2.589 1.00 0.00 O ATOM 0 HA2 GLY A 18 0.567 -3.631 4.000 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.518 -2.317 4.662 1.00 0.00 H new ATOM 202 N ILE A 19 -0.790 -1.170 4.771 1.00 0.00 N ATOM 203 CA ILE A 19 -1.958 -0.267 4.701 1.00 0.00 C ATOM 204 C ILE A 19 -1.503 1.196 4.683 1.00 0.00 C ATOM 205 O ILE A 19 -0.692 1.614 5.484 1.00 0.00 O ATOM 206 CB ILE A 19 -2.876 -0.519 5.906 1.00 0.00 C ATOM 207 CG1 ILE A 19 -3.793 -1.696 5.588 1.00 0.00 C ATOM 208 CG2 ILE A 19 -3.738 0.718 6.187 1.00 0.00 C ATOM 209 CD1 ILE A 19 -4.459 -2.195 6.865 1.00 0.00 C ATOM 0 H ILE A 19 -0.433 -1.347 5.710 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.507 -0.469 3.781 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.264 -0.734 6.782 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.552 -1.393 4.867 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.220 -2.501 5.128 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.384 0.525 7.044 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.093 1.569 6.404 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.351 0.940 5.314 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.112 -3.035 6.630 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.695 -2.516 7.572 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.047 -1.391 7.307 1.00 0.00 H new ATOM 221 N TYR A 20 -2.047 1.983 3.792 1.00 0.00 N ATOM 222 CA TYR A 20 -1.671 3.424 3.746 1.00 0.00 C ATOM 223 C TYR A 20 -2.801 4.242 4.337 1.00 0.00 C ATOM 224 O TYR A 20 -3.786 3.718 4.822 1.00 0.00 O ATOM 225 CB TYR A 20 -1.490 3.900 2.315 1.00 0.00 C ATOM 226 CG TYR A 20 -0.403 3.107 1.628 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.939 3.352 1.944 1.00 0.00 C ATOM 228 CD2 TYR A 20 -0.732 2.138 0.676 1.00 0.00 C ATOM 229 CE1 TYR A 20 1.952 2.625 1.307 1.00 0.00 C ATOM 230 CE2 TYR A 20 0.279 1.411 0.038 1.00 0.00 C ATOM 231 CZ TYR A 20 1.622 1.654 0.354 1.00 0.00 C ATOM 232 OH TYR A 20 2.620 0.936 -0.275 1.00 0.00 O ATOM 0 H TYR A 20 -2.733 1.690 3.097 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.739 3.545 4.298 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.427 3.793 1.769 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.236 4.960 2.307 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.193 4.102 2.679 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.767 1.950 0.433 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.987 2.813 1.551 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.024 0.663 -0.698 1.00 0.00 H new ATOM 0 HH TYR A 20 2.219 0.303 -0.907 1.00 0.00 H new ATOM 242 N ASN A 21 -2.659 5.530 4.294 1.00 0.00 N ATOM 243 CA ASN A 21 -3.686 6.419 4.845 1.00 0.00 C ATOM 244 C ASN A 21 -3.424 7.808 4.275 1.00 0.00 C ATOM 245 O ASN A 21 -3.046 8.725 4.975 1.00 0.00 O ATOM 246 CB ASN A 21 -3.482 6.397 6.334 1.00 0.00 C ATOM 247 CG ASN A 21 -4.131 7.618 6.990 1.00 0.00 C ATOM 248 OD1 ASN A 21 -5.104 8.233 6.377 1.00 0.00 O flip ATOM 249 ND2 ASN A 21 -3.748 8.016 8.071 1.00 0.00 N flip ATOM 0 H ASN A 21 -1.853 6.007 3.889 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.707 6.125 4.601 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.909 5.485 6.751 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.416 6.381 6.559 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.987 7.535 8.551 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.187 8.831 8.499 1.00 0.00 H new ATOM 256 N THR A 22 -3.583 7.956 2.992 1.00 0.00 N ATOM 257 CA THR A 22 -3.301 9.263 2.369 1.00 0.00 C ATOM 258 C THR A 22 -3.976 9.353 1.010 1.00 0.00 C ATOM 259 O THR A 22 -4.434 8.367 0.462 1.00 0.00 O ATOM 260 CB THR A 22 -1.791 9.398 2.170 1.00 0.00 C ATOM 261 OG1 THR A 22 -1.112 8.699 3.204 1.00 0.00 O ATOM 262 CG2 THR A 22 -1.396 10.870 2.205 1.00 0.00 C ATOM 0 H THR A 22 -3.896 7.225 2.353 1.00 0.00 H new ATOM 0 HA THR A 22 -3.679 10.056 3.015 1.00 0.00 H new ATOM 0 HB THR A 22 -1.516 8.975 1.204 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.402 9.266 3.570 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.319 10.961 2.063 1.00 0.00 H new ATOM 0 HG22 THR A 22 -1.914 11.405 1.409 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.672 11.298 3.169 1.00 0.00 H new ATOM 270 N TRP A 23 -4.005 10.521 0.443 1.00 0.00 N ATOM 271 CA TRP A 23 -4.592 10.664 -0.907 1.00 0.00 C ATOM 272 C TRP A 23 -3.537 10.189 -1.897 1.00 0.00 C ATOM 273 O TRP A 23 -3.791 9.397 -2.782 1.00 0.00 O ATOM 274 CB TRP A 23 -4.928 12.124 -1.182 1.00 0.00 C ATOM 275 CG TRP A 23 -5.279 12.282 -2.626 1.00 0.00 C ATOM 276 CD1 TRP A 23 -4.830 13.272 -3.434 1.00 0.00 C ATOM 277 CD2 TRP A 23 -6.138 11.442 -3.445 1.00 0.00 C ATOM 278 NE1 TRP A 23 -5.360 13.087 -4.700 1.00 0.00 N ATOM 279 CE2 TRP A 23 -6.173 11.972 -4.757 1.00 0.00 C ATOM 280 CE3 TRP A 23 -6.882 10.280 -3.180 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -6.921 11.369 -5.769 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -7.638 9.671 -4.196 1.00 0.00 C ATOM 283 CH2 TRP A 23 -7.655 10.215 -5.489 1.00 0.00 C ATOM 0 H TRP A 23 -3.647 11.382 0.858 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.510 10.083 -0.994 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.761 12.442 -0.556 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.079 12.759 -0.930 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.168 14.073 -3.140 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.173 13.700 -5.494 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.873 9.852 -2.189 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.932 11.792 -6.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.209 8.780 -3.980 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.235 9.741 -6.267 1.00 0.00 H new ATOM 294 N ASN A 24 -2.340 10.685 -1.731 1.00 0.00 N ATOM 295 CA ASN A 24 -1.229 10.300 -2.625 1.00 0.00 C ATOM 296 C ASN A 24 -0.859 8.840 -2.375 1.00 0.00 C ATOM 297 O ASN A 24 -0.931 8.017 -3.262 1.00 0.00 O ATOM 298 CB ASN A 24 -0.018 11.193 -2.358 1.00 0.00 C ATOM 299 CG ASN A 24 0.832 11.287 -3.628 1.00 0.00 C ATOM 300 OD1 ASN A 24 0.309 11.459 -4.711 1.00 0.00 O ATOM 301 ND2 ASN A 24 2.129 11.180 -3.540 1.00 0.00 N ATOM 0 H ASN A 24 -2.089 11.351 -1.000 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.540 10.422 -3.663 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.345 12.187 -2.051 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.575 10.786 -1.539 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.704 11.241 -4.380 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.568 11.036 -2.631 1.00 0.00 H new ATOM 308 N GLU A 25 -0.482 8.505 -1.168 1.00 0.00 N ATOM 309 CA GLU A 25 -0.128 7.093 -0.872 1.00 0.00 C ATOM 310 C GLU A 25 -1.180 6.191 -1.508 1.00 0.00 C ATOM 311 O GLU A 25 -0.898 5.101 -1.960 1.00 0.00 O ATOM 312 CB GLU A 25 -0.130 6.882 0.640 1.00 0.00 C ATOM 313 CG GLU A 25 0.993 7.698 1.281 1.00 0.00 C ATOM 314 CD GLU A 25 1.901 6.771 2.092 1.00 0.00 C ATOM 315 OE1 GLU A 25 2.376 5.798 1.529 1.00 0.00 O ATOM 316 OE2 GLU A 25 2.106 7.050 3.262 1.00 0.00 O ATOM 0 H GLU A 25 -0.405 9.148 -0.380 1.00 0.00 H new ATOM 0 HA GLU A 25 0.860 6.858 -1.269 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.092 7.181 1.056 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.001 5.824 0.868 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.571 8.208 0.511 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.573 8.469 1.927 1.00 0.00 H new ATOM 323 N CYS A 26 -2.396 6.655 -1.556 1.00 0.00 N ATOM 324 CA CYS A 26 -3.479 5.848 -2.167 1.00 0.00 C ATOM 325 C CYS A 26 -3.216 5.718 -3.659 1.00 0.00 C ATOM 326 O CYS A 26 -2.579 4.792 -4.119 1.00 0.00 O ATOM 327 CB CYS A 26 -4.816 6.553 -1.909 1.00 0.00 C ATOM 328 SG CYS A 26 -6.095 5.894 -3.011 1.00 0.00 S ATOM 0 H CYS A 26 -2.685 7.564 -1.195 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.513 4.849 -1.731 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.114 6.414 -0.870 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.706 7.626 -2.068 1.00 0.00 H new ATOM 0 HG CYS A 26 -6.533 4.764 -2.541 1.00 0.00 H new ATOM 334 N LYS A 27 -3.696 6.647 -4.404 1.00 0.00 N ATOM 335 CA LYS A 27 -3.494 6.635 -5.861 1.00 0.00 C ATOM 336 C LYS A 27 -2.008 6.441 -6.183 1.00 0.00 C ATOM 337 O LYS A 27 -1.646 5.660 -7.041 1.00 0.00 O ATOM 338 CB LYS A 27 -3.965 7.986 -6.348 1.00 0.00 C ATOM 339 CG LYS A 27 -5.384 7.874 -6.909 1.00 0.00 C ATOM 340 CD LYS A 27 -5.317 7.533 -8.399 1.00 0.00 C ATOM 341 CE LYS A 27 -6.124 8.560 -9.197 1.00 0.00 C ATOM 342 NZ LYS A 27 -5.509 9.908 -9.036 1.00 0.00 N ATOM 0 H LYS A 27 -4.236 7.439 -4.056 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.039 5.822 -6.341 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.945 8.705 -5.529 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.289 8.360 -7.117 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.939 7.104 -6.373 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.919 8.812 -6.763 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.280 7.529 -8.735 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.712 6.532 -8.571 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.146 8.282 -10.251 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.157 8.576 -8.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.652 10.461 -9.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.955 10.400 -8.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.490 9.805 -8.855 1.00 0.00 H new ATOM 356 N ASN A 28 -1.144 7.147 -5.504 1.00 0.00 N ATOM 357 CA ASN A 28 0.315 7.001 -5.773 1.00 0.00 C ATOM 358 C ASN A 28 0.712 5.530 -5.650 1.00 0.00 C ATOM 359 O ASN A 28 1.339 4.975 -6.530 1.00 0.00 O ATOM 360 CB ASN A 28 1.113 7.829 -4.765 1.00 0.00 C ATOM 361 CG ASN A 28 2.494 8.144 -5.340 1.00 0.00 C ATOM 362 OD1 ASN A 28 2.637 9.035 -6.153 1.00 0.00 O ATOM 363 ND2 ASN A 28 3.524 7.448 -4.946 1.00 0.00 N ATOM 0 H ASN A 28 -1.386 7.818 -4.775 1.00 0.00 H new ATOM 0 HA ASN A 28 0.531 7.355 -6.781 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.583 8.754 -4.538 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.214 7.281 -3.828 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.451 7.652 -5.321 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.403 6.700 -4.263 1.00 0.00 H new ATOM 370 N GLN A 29 0.351 4.886 -4.571 1.00 0.00 N ATOM 371 CA GLN A 29 0.713 3.453 -4.419 1.00 0.00 C ATOM 372 C GLN A 29 -0.052 2.645 -5.460 1.00 0.00 C ATOM 373 O GLN A 29 0.366 1.579 -5.864 1.00 0.00 O ATOM 374 CB GLN A 29 0.338 2.970 -3.016 1.00 0.00 C ATOM 375 CG GLN A 29 1.215 3.679 -1.982 1.00 0.00 C ATOM 376 CD GLN A 29 2.638 3.119 -2.048 1.00 0.00 C ATOM 377 OE1 GLN A 29 2.950 2.319 -2.908 1.00 0.00 O ATOM 378 NE2 GLN A 29 3.520 3.508 -1.169 1.00 0.00 N ATOM 0 H GLN A 29 -0.175 5.290 -3.796 1.00 0.00 H new ATOM 0 HA GLN A 29 1.786 3.325 -4.561 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -0.714 3.175 -2.818 1.00 0.00 H new ATOM 0 HB3 GLN A 29 0.472 1.891 -2.943 1.00 0.00 H new ATOM 0 HG2 GLN A 29 1.226 4.752 -2.174 1.00 0.00 H new ATOM 0 HG3 GLN A 29 0.803 3.538 -0.983 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.259 4.179 -0.447 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.471 3.141 -1.204 1.00 0.00 H new ATOM 387 N VAL A 30 -1.170 3.150 -5.895 1.00 0.00 N ATOM 388 CA VAL A 30 -1.974 2.421 -6.907 1.00 0.00 C ATOM 389 C VAL A 30 -2.606 3.416 -7.886 1.00 0.00 C ATOM 390 O VAL A 30 -3.759 3.772 -7.764 1.00 0.00 O ATOM 391 CB VAL A 30 -3.068 1.631 -6.188 1.00 0.00 C ATOM 392 CG1 VAL A 30 -2.434 0.493 -5.389 1.00 0.00 C ATOM 393 CG2 VAL A 30 -3.805 2.557 -5.224 1.00 0.00 C ATOM 0 H VAL A 30 -1.562 4.041 -5.591 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.334 1.740 -7.468 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.763 1.224 -6.923 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.214 -0.070 -4.876 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.893 -0.169 -6.065 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.742 0.905 -4.655 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.586 1.998 -4.709 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.102 2.956 -4.493 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.254 3.379 -5.781 1.00 0.00 H new ATOM 403 N ASP A 31 -1.857 3.860 -8.863 1.00 0.00 N ATOM 404 CA ASP A 31 -2.410 4.823 -9.859 1.00 0.00 C ATOM 405 C ASP A 31 -2.327 4.188 -11.249 1.00 0.00 C ATOM 406 O ASP A 31 -1.254 3.968 -11.778 1.00 0.00 O ATOM 407 CB ASP A 31 -1.592 6.115 -9.832 1.00 0.00 C ATOM 408 CG ASP A 31 -1.896 6.945 -11.083 1.00 0.00 C ATOM 409 OD1 ASP A 31 -3.043 6.955 -11.500 1.00 0.00 O ATOM 410 OD2 ASP A 31 -0.977 7.557 -11.603 1.00 0.00 O ATOM 0 H ASP A 31 -0.883 3.595 -9.013 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.447 5.056 -9.618 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.830 6.689 -8.936 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.528 5.882 -9.788 1.00 0.00 H new ATOM 415 N GLY A 32 -3.447 3.867 -11.834 1.00 0.00 N ATOM 416 CA GLY A 32 -3.426 3.221 -13.175 1.00 0.00 C ATOM 417 C GLY A 32 -3.375 1.706 -12.976 1.00 0.00 C ATOM 418 O GLY A 32 -4.363 1.020 -13.143 1.00 0.00 O ATOM 0 H GLY A 32 -4.375 4.024 -11.442 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.312 3.500 -13.745 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.561 3.559 -13.746 1.00 0.00 H new ATOM 422 N TYR A 33 -2.231 1.199 -12.588 1.00 0.00 N ATOM 423 CA TYR A 33 -2.070 -0.266 -12.331 1.00 0.00 C ATOM 424 C TYR A 33 -3.020 -1.092 -13.199 1.00 0.00 C ATOM 425 O TYR A 33 -4.174 -1.280 -12.866 1.00 0.00 O ATOM 426 CB TYR A 33 -2.369 -0.543 -10.860 1.00 0.00 C ATOM 427 CG TYR A 33 -3.599 0.232 -10.447 1.00 0.00 C ATOM 428 CD1 TYR A 33 -3.501 1.602 -10.187 1.00 0.00 C ATOM 429 CD2 TYR A 33 -4.837 -0.415 -10.336 1.00 0.00 C ATOM 430 CE1 TYR A 33 -4.639 2.329 -9.814 1.00 0.00 C ATOM 431 CE2 TYR A 33 -5.975 0.311 -9.960 1.00 0.00 C ATOM 432 CZ TYR A 33 -5.876 1.683 -9.699 1.00 0.00 C ATOM 433 OH TYR A 33 -6.998 2.398 -9.332 1.00 0.00 O ATOM 0 H TYR A 33 -1.386 1.749 -12.436 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.048 -0.551 -12.579 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.528 -1.610 -10.704 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.518 -0.254 -10.243 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.547 2.101 -10.274 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -4.914 -1.473 -10.540 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.562 3.388 -9.615 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -6.929 -0.188 -9.872 1.00 0.00 H new ATOM 0 HH TYR A 33 -7.772 1.798 -9.301 1.00 0.00 H new ATOM 443 N GLY A 34 -2.544 -1.608 -14.296 1.00 0.00 N ATOM 444 CA GLY A 34 -3.424 -2.437 -15.163 1.00 0.00 C ATOM 445 C GLY A 34 -4.081 -3.521 -14.307 1.00 0.00 C ATOM 446 O GLY A 34 -5.114 -4.062 -14.650 1.00 0.00 O ATOM 0 H GLY A 34 -1.587 -1.492 -14.629 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.185 -1.814 -15.633 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.843 -2.891 -15.966 1.00 0.00 H new ATOM 450 N GLY A 35 -3.485 -3.837 -13.189 1.00 0.00 N ATOM 451 CA GLY A 35 -4.064 -4.882 -12.299 1.00 0.00 C ATOM 452 C GLY A 35 -3.302 -4.896 -10.971 1.00 0.00 C ATOM 453 O GLY A 35 -2.713 -5.889 -10.594 1.00 0.00 O ATOM 0 H GLY A 35 -2.619 -3.415 -12.853 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.121 -4.681 -12.123 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.001 -5.859 -12.778 1.00 0.00 H new ATOM 457 N ALA A 36 -3.306 -3.799 -10.262 1.00 0.00 N ATOM 458 CA ALA A 36 -2.576 -3.748 -8.961 1.00 0.00 C ATOM 459 C ALA A 36 -3.336 -4.534 -7.903 1.00 0.00 C ATOM 460 O ALA A 36 -4.542 -4.678 -7.968 1.00 0.00 O ATOM 461 CB ALA A 36 -2.478 -2.303 -8.474 1.00 0.00 C ATOM 0 H ALA A 36 -3.782 -2.937 -10.527 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.584 -4.172 -9.114 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.944 -2.275 -7.524 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.940 -1.706 -9.211 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -3.480 -1.896 -8.339 1.00 0.00 H new ATOM 467 N ILE A 37 -2.651 -5.002 -6.899 1.00 0.00 N ATOM 468 CA ILE A 37 -3.355 -5.724 -5.814 1.00 0.00 C ATOM 469 C ILE A 37 -3.608 -4.737 -4.691 1.00 0.00 C ATOM 470 O ILE A 37 -2.712 -4.029 -4.275 1.00 0.00 O ATOM 471 CB ILE A 37 -2.510 -6.894 -5.275 1.00 0.00 C ATOM 472 CG1 ILE A 37 -3.452 -8.046 -4.939 1.00 0.00 C ATOM 473 CG2 ILE A 37 -1.764 -6.481 -3.996 1.00 0.00 C ATOM 474 CD1 ILE A 37 -4.585 -7.516 -4.053 1.00 0.00 C ATOM 0 H ILE A 37 -1.641 -4.915 -6.786 1.00 0.00 H new ATOM 0 HA ILE A 37 -4.286 -6.136 -6.203 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.779 -7.187 -6.029 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.859 -8.479 -5.853 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.910 -8.839 -4.424 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.173 -7.322 -3.632 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.104 -5.641 -4.215 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.485 -6.187 -3.233 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.265 -8.331 -3.806 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.166 -7.102 -3.136 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -5.130 -6.737 -4.586 1.00 0.00 H new ATOM 486 N TYR A 38 -4.787 -4.688 -4.174 1.00 0.00 N ATOM 487 CA TYR A 38 -5.017 -3.744 -3.065 1.00 0.00 C ATOM 488 C TYR A 38 -6.443 -3.826 -2.530 1.00 0.00 C ATOM 489 O TYR A 38 -7.386 -4.105 -3.245 1.00 0.00 O ATOM 490 CB TYR A 38 -4.737 -2.335 -3.561 1.00 0.00 C ATOM 491 CG TYR A 38 -5.628 -2.002 -4.743 1.00 0.00 C ATOM 492 CD1 TYR A 38 -7.018 -1.885 -4.580 1.00 0.00 C ATOM 493 CD2 TYR A 38 -5.059 -1.793 -6.004 1.00 0.00 C ATOM 494 CE1 TYR A 38 -7.829 -1.558 -5.671 1.00 0.00 C ATOM 495 CE2 TYR A 38 -5.873 -1.471 -7.098 1.00 0.00 C ATOM 496 CZ TYR A 38 -7.258 -1.353 -6.931 1.00 0.00 C ATOM 497 OH TYR A 38 -8.058 -1.030 -8.008 1.00 0.00 O ATOM 0 H TYR A 38 -5.589 -5.248 -4.462 1.00 0.00 H new ATOM 0 HA TYR A 38 -4.348 -4.006 -2.246 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.907 -1.619 -2.757 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.690 -2.246 -3.851 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.462 -2.048 -3.609 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.990 -1.880 -6.134 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -8.897 -1.464 -5.541 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -5.432 -1.314 -8.071 1.00 0.00 H new ATOM 0 HH TYR A 38 -8.842 -0.533 -7.695 1.00 0.00 H new ATOM 507 N LYS A 39 -6.592 -3.551 -1.264 1.00 0.00 N ATOM 508 CA LYS A 39 -7.934 -3.565 -0.626 1.00 0.00 C ATOM 509 C LYS A 39 -8.187 -2.169 -0.052 1.00 0.00 C ATOM 510 O LYS A 39 -7.853 -1.881 1.084 1.00 0.00 O ATOM 511 CB LYS A 39 -7.956 -4.600 0.502 1.00 0.00 C ATOM 512 CG LYS A 39 -8.575 -5.903 -0.006 1.00 0.00 C ATOM 513 CD LYS A 39 -7.725 -6.461 -1.149 1.00 0.00 C ATOM 514 CE LYS A 39 -8.058 -7.938 -1.363 1.00 0.00 C ATOM 515 NZ LYS A 39 -7.020 -8.780 -0.705 1.00 0.00 N ATOM 0 H LYS A 39 -5.825 -3.313 -0.635 1.00 0.00 H new ATOM 0 HA LYS A 39 -8.704 -3.826 -1.352 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.943 -4.783 0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -8.529 -4.219 1.347 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.635 -6.629 0.804 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.594 -5.724 -0.350 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.914 -5.899 -2.064 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.666 -6.347 -0.917 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -9.041 -8.164 -0.950 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -8.101 -8.162 -2.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.245 -9.785 -0.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -6.089 -8.571 -1.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.000 -8.573 0.314 1.00 0.00 H new ATOM 529 N LYS A 40 -8.745 -1.289 -0.836 1.00 0.00 N ATOM 530 CA LYS A 40 -8.990 0.095 -0.345 1.00 0.00 C ATOM 531 C LYS A 40 -9.731 0.052 0.986 1.00 0.00 C ATOM 532 O LYS A 40 -10.434 -0.893 1.288 1.00 0.00 O ATOM 533 CB LYS A 40 -9.817 0.864 -1.370 1.00 0.00 C ATOM 534 CG LYS A 40 -9.122 2.188 -1.663 1.00 0.00 C ATOM 535 CD LYS A 40 -10.039 3.349 -1.272 1.00 0.00 C ATOM 536 CE LYS A 40 -10.928 3.728 -2.457 1.00 0.00 C ATOM 537 NZ LYS A 40 -12.359 3.572 -2.069 1.00 0.00 N ATOM 0 H LYS A 40 -9.042 -1.469 -1.795 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.033 0.597 -0.203 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.922 0.281 -2.285 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.822 1.041 -0.988 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.186 2.249 -1.108 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -8.870 2.251 -2.722 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -10.656 3.066 -0.419 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -9.443 4.208 -0.964 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -10.731 4.757 -2.760 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -10.701 3.094 -3.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -12.967 3.829 -2.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -12.540 2.584 -1.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -12.570 4.194 -1.263 1.00 0.00 H new ATOM 551 N PHE A 41 -9.571 1.065 1.793 1.00 0.00 N ATOM 552 CA PHE A 41 -10.259 1.069 3.109 1.00 0.00 C ATOM 553 C PHE A 41 -10.386 2.489 3.652 1.00 0.00 C ATOM 554 O PHE A 41 -9.716 3.412 3.219 1.00 0.00 O ATOM 555 CB PHE A 41 -9.462 0.230 4.083 1.00 0.00 C ATOM 556 CG PHE A 41 -10.146 -1.103 4.231 1.00 0.00 C ATOM 557 CD1 PHE A 41 -11.343 -1.190 4.947 1.00 0.00 C ATOM 558 CD2 PHE A 41 -9.596 -2.245 3.640 1.00 0.00 C ATOM 559 CE1 PHE A 41 -11.991 -2.420 5.078 1.00 0.00 C ATOM 560 CE2 PHE A 41 -10.242 -3.479 3.774 1.00 0.00 C ATOM 561 CZ PHE A 41 -11.441 -3.568 4.493 1.00 0.00 C ATOM 0 H PHE A 41 -8.996 1.885 1.597 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.260 0.657 2.984 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.442 0.095 3.722 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.394 0.731 5.049 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.767 -0.306 5.399 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.674 -2.175 3.081 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -12.917 -2.486 5.631 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -9.816 -4.363 3.323 1.00 0.00 H new ATOM 0 HZ PHE A 41 -11.940 -4.520 4.596 1.00 0.00 H new ATOM 571 N ASN A 42 -11.246 2.656 4.611 1.00 0.00 N ATOM 572 CA ASN A 42 -11.456 3.990 5.219 1.00 0.00 C ATOM 573 C ASN A 42 -11.375 3.841 6.734 1.00 0.00 C ATOM 574 O ASN A 42 -12.207 4.341 7.466 1.00 0.00 O ATOM 575 CB ASN A 42 -12.843 4.476 4.826 1.00 0.00 C ATOM 576 CG ASN A 42 -12.757 5.898 4.269 1.00 0.00 C ATOM 577 OD1 ASN A 42 -12.261 6.791 4.925 1.00 0.00 O ATOM 578 ND2 ASN A 42 -13.227 6.148 3.077 1.00 0.00 N ATOM 0 H ASN A 42 -11.821 1.911 5.005 1.00 0.00 H new ATOM 0 HA ASN A 42 -10.704 4.702 4.878 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -13.274 3.809 4.079 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.504 4.455 5.692 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -13.177 7.093 2.697 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -13.644 5.398 2.525 1.00 0.00 H new ATOM 585 N SER A 43 -10.387 3.137 7.211 1.00 0.00 N ATOM 586 CA SER A 43 -10.260 2.931 8.672 1.00 0.00 C ATOM 587 C SER A 43 -9.153 1.911 8.936 1.00 0.00 C ATOM 588 O SER A 43 -9.356 0.720 8.824 1.00 0.00 O ATOM 589 CB SER A 43 -11.584 2.399 9.218 1.00 0.00 C ATOM 590 OG SER A 43 -12.218 3.413 9.987 1.00 0.00 O ATOM 0 H SER A 43 -9.661 2.696 6.646 1.00 0.00 H new ATOM 0 HA SER A 43 -10.015 3.873 9.163 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.231 2.091 8.397 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.408 1.517 9.833 1.00 0.00 H new ATOM 0 HG SER A 43 -12.471 4.157 9.402 1.00 0.00 H new ATOM 596 N TYR A 44 -7.986 2.376 9.278 1.00 0.00 N ATOM 597 CA TYR A 44 -6.846 1.450 9.555 1.00 0.00 C ATOM 598 C TYR A 44 -7.347 0.208 10.299 1.00 0.00 C ATOM 599 O TYR A 44 -6.781 -0.861 10.193 1.00 0.00 O ATOM 600 CB TYR A 44 -5.817 2.176 10.423 1.00 0.00 C ATOM 601 CG TYR A 44 -4.556 1.352 10.525 1.00 0.00 C ATOM 602 CD1 TYR A 44 -3.948 0.849 9.369 1.00 0.00 C ATOM 603 CD2 TYR A 44 -3.991 1.100 11.780 1.00 0.00 C ATOM 604 CE1 TYR A 44 -2.772 0.094 9.469 1.00 0.00 C ATOM 605 CE2 TYR A 44 -2.816 0.344 11.880 1.00 0.00 C ATOM 606 CZ TYR A 44 -2.207 -0.158 10.725 1.00 0.00 C ATOM 607 OH TYR A 44 -1.048 -0.901 10.824 1.00 0.00 O ATOM 0 H TYR A 44 -7.767 3.367 9.379 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.393 1.142 8.613 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.590 3.152 9.994 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.227 2.353 11.417 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -4.385 1.043 8.401 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.461 1.488 12.672 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.301 -0.293 8.577 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.380 0.149 12.849 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.843 -1.062 11.769 1.00 0.00 H new ATOM 617 N GLU A 45 -8.403 0.343 11.054 1.00 0.00 N ATOM 618 CA GLU A 45 -8.940 -0.826 11.809 1.00 0.00 C ATOM 619 C GLU A 45 -9.632 -1.786 10.844 1.00 0.00 C ATOM 620 O GLU A 45 -9.565 -2.991 10.998 1.00 0.00 O ATOM 621 CB GLU A 45 -9.946 -0.341 12.855 1.00 0.00 C ATOM 622 CG GLU A 45 -9.232 0.541 13.879 1.00 0.00 C ATOM 623 CD GLU A 45 -9.749 1.977 13.766 1.00 0.00 C ATOM 624 OE1 GLU A 45 -9.461 2.611 12.764 1.00 0.00 O ATOM 625 OE2 GLU A 45 -10.420 2.417 14.684 1.00 0.00 O ATOM 0 H GLU A 45 -8.918 1.214 11.181 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.119 -1.342 12.306 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.747 0.219 12.372 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.408 -1.193 13.353 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.404 0.160 14.886 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.156 0.516 13.708 1.00 0.00 H new ATOM 632 N GLN A 46 -10.288 -1.270 9.843 1.00 0.00 N ATOM 633 CA GLN A 46 -10.966 -2.148 8.872 1.00 0.00 C ATOM 634 C GLN A 46 -9.911 -2.720 7.944 1.00 0.00 C ATOM 635 O GLN A 46 -9.791 -3.915 7.767 1.00 0.00 O ATOM 636 CB GLN A 46 -11.986 -1.339 8.074 1.00 0.00 C ATOM 637 CG GLN A 46 -13.050 -0.786 9.023 1.00 0.00 C ATOM 638 CD GLN A 46 -14.401 -0.747 8.307 1.00 0.00 C ATOM 639 OE1 GLN A 46 -15.095 0.250 8.350 1.00 0.00 O ATOM 640 NE2 GLN A 46 -14.809 -1.797 7.648 1.00 0.00 N ATOM 0 H GLN A 46 -10.380 -0.270 9.661 1.00 0.00 H new ATOM 0 HA GLN A 46 -11.491 -2.954 9.384 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -11.489 -0.522 7.551 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -12.451 -1.967 7.315 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -13.117 -1.409 9.915 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -12.773 0.215 9.354 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -14.227 -2.634 7.611 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -15.710 -1.781 7.169 1.00 0.00 H new ATOM 649 N ALA A 47 -9.134 -1.860 7.370 1.00 0.00 N ATOM 650 CA ALA A 47 -8.059 -2.319 6.466 1.00 0.00 C ATOM 651 C ALA A 47 -7.229 -3.373 7.190 1.00 0.00 C ATOM 652 O ALA A 47 -6.910 -4.412 6.647 1.00 0.00 O ATOM 653 CB ALA A 47 -7.170 -1.133 6.094 1.00 0.00 C ATOM 0 H ALA A 47 -9.198 -0.849 7.489 1.00 0.00 H new ATOM 0 HA ALA A 47 -8.488 -2.744 5.559 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.376 -1.469 5.427 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.769 -0.373 5.592 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.731 -0.710 6.997 1.00 0.00 H new ATOM 659 N LYS A 48 -6.887 -3.114 8.421 1.00 0.00 N ATOM 660 CA LYS A 48 -6.086 -4.105 9.193 1.00 0.00 C ATOM 661 C LYS A 48 -6.924 -5.363 9.387 1.00 0.00 C ATOM 662 O LYS A 48 -6.492 -6.463 9.103 1.00 0.00 O ATOM 663 CB LYS A 48 -5.718 -3.523 10.561 1.00 0.00 C ATOM 664 CG LYS A 48 -4.365 -2.815 10.471 1.00 0.00 C ATOM 665 CD LYS A 48 -3.256 -3.853 10.280 1.00 0.00 C ATOM 666 CE LYS A 48 -2.055 -3.485 11.154 1.00 0.00 C ATOM 667 NZ LYS A 48 -0.858 -3.269 10.291 1.00 0.00 N ATOM 0 H LYS A 48 -7.127 -2.261 8.926 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.171 -4.342 8.650 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.486 -2.821 10.887 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.675 -4.318 11.306 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.366 -2.111 9.639 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.184 -2.237 11.377 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.622 -4.845 10.546 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.958 -3.893 9.232 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.271 -2.583 11.726 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.859 -4.280 11.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.088 -3.894 10.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.099 -3.484 9.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.551 -2.278 10.365 1.00 0.00 H new ATOM 681 N SER A 49 -8.128 -5.208 9.863 1.00 0.00 N ATOM 682 CA SER A 49 -9.004 -6.388 10.069 1.00 0.00 C ATOM 683 C SER A 49 -8.975 -7.261 8.812 1.00 0.00 C ATOM 684 O SER A 49 -9.007 -8.473 8.886 1.00 0.00 O ATOM 685 CB SER A 49 -10.431 -5.913 10.337 1.00 0.00 C ATOM 686 OG SER A 49 -11.306 -7.033 10.341 1.00 0.00 O ATOM 0 H SER A 49 -8.542 -4.311 10.118 1.00 0.00 H new ATOM 0 HA SER A 49 -8.651 -6.970 10.921 1.00 0.00 H new ATOM 0 HB2 SER A 49 -10.480 -5.395 11.295 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.739 -5.199 9.573 1.00 0.00 H new ATOM 0 HG SER A 49 -12.222 -6.732 10.514 1.00 0.00 H new ATOM 692 N PHE A 50 -8.905 -6.652 7.657 1.00 0.00 N ATOM 693 CA PHE A 50 -8.861 -7.443 6.398 1.00 0.00 C ATOM 694 C PHE A 50 -7.459 -8.022 6.224 1.00 0.00 C ATOM 695 O PHE A 50 -7.283 -9.137 5.775 1.00 0.00 O ATOM 696 CB PHE A 50 -9.187 -6.534 5.209 1.00 0.00 C ATOM 697 CG PHE A 50 -10.452 -7.010 4.534 1.00 0.00 C ATOM 698 CD1 PHE A 50 -11.689 -6.855 5.172 1.00 0.00 C ATOM 699 CD2 PHE A 50 -10.388 -7.601 3.266 1.00 0.00 C ATOM 700 CE1 PHE A 50 -12.861 -7.294 4.543 1.00 0.00 C ATOM 701 CE2 PHE A 50 -11.561 -8.038 2.637 1.00 0.00 C ATOM 702 CZ PHE A 50 -12.797 -7.884 3.276 1.00 0.00 C ATOM 0 H PHE A 50 -8.877 -5.640 7.534 1.00 0.00 H new ATOM 0 HA PHE A 50 -9.592 -8.250 6.445 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -9.310 -5.505 5.548 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -8.361 -6.539 4.498 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -11.739 -6.397 6.149 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -9.434 -7.720 2.773 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -13.815 -7.177 5.036 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -11.512 -8.494 1.659 1.00 0.00 H new ATOM 0 HZ PHE A 50 -13.701 -8.221 2.791 1.00 0.00 H new ATOM 712 N LEU A 51 -6.459 -7.259 6.573 1.00 0.00 N ATOM 713 CA LEU A 51 -5.065 -7.739 6.427 1.00 0.00 C ATOM 714 C LEU A 51 -4.909 -9.093 7.119 1.00 0.00 C ATOM 715 O LEU A 51 -4.120 -9.922 6.714 1.00 0.00 O ATOM 716 CB LEU A 51 -4.118 -6.715 7.053 1.00 0.00 C ATOM 717 CG LEU A 51 -3.318 -6.019 5.950 1.00 0.00 C ATOM 718 CD1 LEU A 51 -4.269 -5.448 4.901 1.00 0.00 C ATOM 719 CD2 LEU A 51 -2.492 -4.879 6.548 1.00 0.00 C ATOM 0 H LEU A 51 -6.554 -6.318 6.955 1.00 0.00 H new ATOM 0 HA LEU A 51 -4.824 -7.858 5.371 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -4.686 -5.980 7.624 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -3.442 -7.208 7.751 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.654 -6.747 5.484 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.693 -4.954 4.118 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.856 -6.256 4.464 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -4.937 -4.726 5.370 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -1.925 -4.387 5.758 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.157 -4.156 7.020 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.804 -5.280 7.293 1.00 0.00 H new ATOM 731 N GLY A 52 -5.658 -9.323 8.160 1.00 0.00 N ATOM 732 CA GLY A 52 -5.559 -10.624 8.880 1.00 0.00 C ATOM 733 C GLY A 52 -5.220 -10.369 10.349 1.00 0.00 C ATOM 734 O GLY A 52 -4.406 -11.053 10.936 1.00 0.00 O ATOM 0 H GLY A 52 -6.336 -8.665 8.545 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -6.501 -11.168 8.802 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -4.792 -11.248 8.422 1.00 0.00 H new